論文

査読有り
2013年5月

Temperature dependence on the structure of Zundel cation and its isotopomers

JOURNAL OF CHEMICAL PHYSICS
  • Kimichi Suzuki
  • ,
  • Masanori Tachikawa
  • ,
  • Motoyuki Shiga

138
18
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1063/1.4803655
出版者・発行元
AMER INST PHYSICS

Temperature dependence on the structural fluctuations of Zundel cation, H5O2+, and its isotopomers, D5O2+ and T5O2+, have been studied using path integral molecular dynamics simulations in which nuclear quantum effect is fully taken into account. It has been found that the fluctuations of hydrogen-oxygen and oxygen-oxygen distances, which are relevant to the hydrogen bonded structure, grow drastically as the temperature increases within the range of investigation between 100 K and 900 K. The fluctuation with respect to the position of non-bonded hydrogen also increases substantially as the temperature increases. The temperature dependence on the fluctuation is greater for D5O2+ or T5O2+ than that of H5O2+, since the zero-point effect of the former is less than the latter. (C) 2013 AIP Publishing LLC.

リンク情報
DOI
https://doi.org/10.1063/1.4803655
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000319290800027&DestApp=WOS_CPL
URL
http://www.scopus.com/inward/record.url?eid=2-s2.0-84877968452&partnerID=MN8TOARS
URL
http://orcid.org/0000-0002-4080-5036
ID情報
  • DOI : 10.1063/1.4803655
  • ISSN : 0021-9606
  • ORCIDのPut Code : 44079126
  • SCOPUS ID : 84877968452
  • Web of Science ID : WOS:000319290800027

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